Vibrational Frequencies calculated at B2PLYP=FULL/6-31+G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3180 |
3024 |
1.47 |
|
|
|
| 2 |
A1 |
1473 |
1401 |
0.27 |
|
|
|
| 3 |
A1 |
584 |
555 |
4.48 |
|
|
|
| 4 |
A1 |
174 |
165 |
0.09 |
|
|
|
| 5 |
A2 |
1151 |
1094 |
0.00 |
|
|
|
| 6 |
B1 |
3275 |
3114 |
2.79 |
|
|
|
| 7 |
B1 |
846 |
805 |
4.50 |
|
|
|
| 8 |
B2 |
1260 |
1198 |
88.27 |
|
|
|
| 9 |
B2 |
642 |
611 |
100.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6291.7 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 5983.5 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.